dimethyl 2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate

C23H27N3O7S2 — CID 41017921

IUPACdimethyl 2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2c1CCN(C(=O)OC)C2
InChIInChI=1S/C23H27N3O7S2/c1-32-22(28)19-17-10-13-25(23(29)33-2)14-18(17)34-21(19)24-20(27)15-6-8-16(9-7-15)35(30,31)26-11-4-3-5-12-26/h6-9H,3-5,10-14H2,1-2H3,(H,24,27)
InChIKeyKSUTWJIQOMCRNV-UHFFFAOYSA-N
MW521.62 g/mol
LogP3.09
Rot. Bonds5

About dimethyl 2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate

dimethyl 2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (PubChem CID 41017921) has the molecular formula C23H27N3O7S2 and a molecular weight of 521.62 g/mol. Its IUPAC name is dimethyl 2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
PubChem CID41017921
Molecular FormulaC23H27N3O7S2
Molecular Weight521.62 g/mol
Exact Mass521.13
IUPAC Namedimethyl 2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2c1CCN(C(=O)OC)C2
InChIInChI=1S/C23H27N3O7S2/c1-32-22(28)19-17-10-13-25(23(29)33-2)14-18(17)34-21(19)24-20(27)15-6-8-16(9-7-15)35(30,31)26-11-4-3-5-12-26/h6-9H,3-5,10-14H2,1-2H3,(H,24,27)
InChIKeyKSUTWJIQOMCRNV-UHFFFAOYSA-N
XLogP3.09
TPSA122.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.62
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 3-carbamoyl-2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 41018098
dimethyl 2-[(4-ethylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41017991
ethyl 3-carbamoyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 3513287
methyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 3277881
ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-3-(carbamoylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 5171357
ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-3-(dimethylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43951856
dimethyl 2-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 43993421
N-[3-(acetamidocarbamoyl)-6-acetyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-piperidin-1-ylsulfonylbenzamide
CID 4122887
methyl 6-benzyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44973425
methyl 3-carbamoyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993560
ethyl 3-(morpholine-4-carbonyl)-2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 3633193
ethyl 3-(methylcarbamoylcarbamoyl)-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 5123499

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The IUPAC name of dimethyl 2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (CID 41017921) is dimethyl 2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.
What is the SMILES notation for dimethyl 2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The canonical SMILES for dimethyl 2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2c1CCN(C(=O)OC)C2.
What is the InChIKey of dimethyl 2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The InChIKey is KSUTWJIQOMCRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O7S2/c1-32-22(28)19-17-10-13-25(23(29)33-2)14-18(17)34-21(19)24-20(27)15-6-8-16(9-7-15)35(30,31)26-11-4-3-5-12-26/h6-9H,3-5,10-14H2,1-2H3,(H,24,27).
What are the key properties of dimethyl 2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
dimethyl 2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate has a molecular weight of 521.62 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is sourced from PubChem (CID 41017921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).